Chemical Components in the PDB

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519 : Summary

Code

519

One-letter code

X

Molecule name

1-(trans-4-{[7-oxo-8-(propan-2-yl)-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}cyclohexyl)-3-propan-2-ylurea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(trans-4-{[7-oxo-8-(propan-2-yl)-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}cyclohexyl)-3-propan-2-ylurea
OpenEye OEToolkits 1.9.2 1-[4-[(7-oxidanylidene-8-propan-2-yl-pyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]-3-propan-2-yl-urea

Formula

C20 H30 N6 O2

Formal charge

0

Molecular weight

386.491 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)NC(=O)NC1CCC(CC1)Nc2nc3c(cn2)C=CC(=O)N3C(C)C
SMILES CACTVS 3.385 CC(C)NC(=O)N[CH]1CC[CH](CC1)Nc2ncc3C=CC(=O)N(C(C)C)c3n2
SMILES OpenEye OEToolkits 1.9.2 CC(C)NC(=O)NC1CCC(CC1)Nc2ncc3c(n2)N(C(=O)C=C3)C(C)C
Canonical SMILES CACTVS 3.385 CC(C)NC(=O)N[C@@H]1CC[C@H](CC1)Nc2ncc3C=CC(=O)N(C(C)C)c3n2
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)NC(=O)NC1CCC(CC1)Nc2ncc3c(n2)N(C(=O)C=C3)C(C)C

IUPAC InChI

InChI=1S/C20H30N6O2/c1-12(2)22-20(28)24-16-8-6-15(7-9-16)23-19-21-11-14-5-10-17(27)26(13(3)4)18(14)25-19/h5,10-13,15-16H,6-9H2,1-4H3,(H,21,23,25)(H2,22,24,28)/t15-,16-

IUPAC InChI key

FJVVBMGXZMJPOI-WKILWMFISA-N
519

wwPDB Information

Atom count

58 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-13

Last modified at

2015-05-01

Status

Released

Obsoleted

Not Assigned